(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid

C14H10BrNO3S — CID 2091084

IUPAC(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1
InChIInChI=1S/C14H10BrNO3S/c15-10-5-3-9(4-6-10)8-11(14(18)19)16-13(17)12-2-1-7-20-12/h1-8H,(H,16,17)(H,18,19)/b11-8+
InChIKeyXHJMFRPSYKLJBM-DHZHZOJOSA-N
MW352.21 g/mol
LogP3.37
Rot. Bonds4

About (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid

(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid (PubChem CID 2091084) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid
PubChem CID2091084
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1
InChIInChI=1S/C14H10BrNO3S/c15-10-5-3-9(4-6-10)8-11(14(18)19)16-13(17)12-2-1-7-20-12/h1-8H,(H,16,17)(H,18,19)/b11-8+
InChIKeyXHJMFRPSYKLJBM-DHZHZOJOSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid (CID 2091084) is (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid?
The InChIKey is XHJMFRPSYKLJBM-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c15-10-5-3-9(4-6-10)8-11(14(18)19)16-13(17)12-2-1-7-20-12/h1-8H,(H,16,17)(H,18,19)/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid?
(E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid has a molecular weight of 352.21 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-(thiophene-2-carbonylamino)prop-2-enoic acid is sourced from PubChem (CID 2091084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).